Phosphamidon_Z_CONF183_water

Title:	Phosphamidon_Z_CONF183_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395854
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H19ClNO5P
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Phosphamidon_Z_CONF183_water
Cl	-0.515290	-1.545469	1.515331
P	2.783312	0.827925	0.061127
O	1.400105	-0.015926	0.020599
O	-2.521207	1.333086	1.296366
O	3.797136	-0.305817	0.495009
O	3.182421	1.118057	-1.438183
O	2.723379	2.054899	0.876111
N	-3.166988	-0.346514	-0.074721
C	-4.557090	0.095426	-0.041127
C	-2.848255	-1.414164	-1.014983
C	-2.254299	0.347635	0.612552
C	-4.846183	1.213835	-1.027565
C	-3.298567	-2.788509	-0.555616
C	-0.836109	-0.136284	0.566430
C	0.140149	0.510185	-0.065463
C	-0.070055	1.705220	-0.928330
C	3.745663	-0.887588	1.808588
C	3.276446	0.091061	-2.438104
H	-5.181471	-0.768611	-0.266844
H	-4.812916	0.400524	0.972610
H	-3.325339	-1.168661	-1.966719
H	-1.777887	-1.414704	-1.211169
H	-4.270046	2.110898	-0.802186
H	-4.619555	0.909751	-2.050116
H	-5.903382	1.476767	-0.987318
H	-2.812643	-3.080537	0.374413
H	-4.377579	-2.837398	-0.407456
H	-3.040535	-3.525318	-1.316285
H	0.383587	2.597525	-0.495052
H	0.372735	1.543079	-1.912371
H	-1.126663	1.912655	-1.077947
H	2.836165	-1.473516	1.936989
H	3.799620	-0.120402	2.580045
H	4.608801	-1.541219	1.893180
H	3.343336	0.596915	-3.396958
H	2.397483	-0.552819	-2.438464
H	4.171087	-0.510639	-2.286313

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C14	1.728913
P2	O7	1.474197
P2	O6	1.578415
P2	O5	1.581602
P2	O3	1.620799
O3	C15	1.368097
O4	C11	1.228802
O5	C17	1.437566
O6	C18	1.436455
N8	C9	1.459049
N8	C10	1.457930
N8	C11	1.336858
C9	H20	1.089126
C9	C12	1.519037
C9	H19	1.089660
C10	C13	1.517440
C10	H22	1.088199
C10	H21	1.092558
C11	C14	1.499189
C12	H23	1.089703
C12	H24	1.090614
C12	H25	1.090148
C13	H27	1.090233
C13	H26	1.089200
C13	H28	1.089993
C14	C15	1.330523
C15	C16	1.488904
C16	H29	1.090747
C16	H30	1.091187
C16	H31	1.087122
C17	H33	1.089326
C17	H32	1.089488
C17	H34	1.086000
C18	H35	1.086169
C18	H36	1.089568
C18	H37	1.088791

Solvation input


CPCM Dielectric	-0.04961670Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1625.17375794	Eh
Nuclear Repulsion	1797.58207349	Eh
Electronic Energy	-3422.75583143	Eh
One Electron Energy	-5807.93399528	Eh
Two Electron Energy	2385.17816385	Eh
Potential Energy	-3245.26747114	Eh
Kinetic Energy	1620.09371320	Eh
Virial Ratio	2.00313565
Dispersion correction	-0.018869430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.96603	19.40584	-0.56019
y	-4.35664	1.32737	-3.02927
z	-15.41803	12.39439	-3.02363
μ [Debye]			10.97180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17375794	Eh
Final Single Point Energy	-1625.19262737
CPCM Dielectric	-0.0496167	Eh
Nuclear Repulsion	1797.58207349	Eh
Dispersion correction	-0.018869430	Eh

Report data

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